galloyl(-4)Glc(b)-O-galloyl
PubChem CID: 44601131
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| Compound Synonyms | CHEMBL5283865 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H20O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHIFRHHJGRQKNK-ZHYXJZIWSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.493 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.889 |
| Compound Name | galloyl(-4)Glc(b)-O-galloyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.131945670588236 |
| Inchi | InChI=1S/C20H20O14/c21-5-12-17(33-18(30)6-1-8(22)13(26)9(23)2-6)15(28)16(29)20(32-12)34-19(31)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16-,17-,20+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients